PC-Compounds ::= { { id { id cid 189875 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 18, 6, 6, 15, 18, 22, 13, 17, 20, 8, 9, 25, 26, 10, 23, 24, 11, 27, 28, 12, 13, 12, 29, 30, 31, 14, 15, 16, 19, 20, 32, 18, 33, 34, 21, 35, 21, 36, 37, 38, 39 }, order { double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 2, 10, 0 }, { 79123, 10, -4 }, { 70405, 10, -4 }, { 35984, 10, -4 }, { 26235, 10, -4 }, { 70444, 10, -4 }, { 4999, 10, -3 }, { 47765, 10, -4 }, { 4266, 10, -3 }, { 38209, 10, -4 }, { 33104, 10, -4 }, { 30879, 10, -4 }, { 35984, 10, -4 }, { 43802, 10, -4 }, { 43802, 10, -4 }, { 52742, 10, -4 }, { 21896, 10, -4 }, { 26235, 10, -4 }, { 52742, 10, -4 }, { 61803, 10, -4 }, { 61803, 10, -4 }, { 38209, 10, -4 }, { 48536, 10, -4 }, { 53957, 10, -4 }, { 55704, 10, -4 }, { 53354, 10, -4 }, { 47602, 10, -4 }, { 39831, 10, -4 }, { 32333, 10, -4 }, { 26912, 10, -4 }, { 24954, 10, -4 }, { 5267, 10, -3 }, { 17049, 10, -4 }, { 17049, 10, -4 }, { 5267, 10, -3 }, { 6716, 10, -3 }, { 32165, 10, -4 }, { 39589, 10, -4 }, { 44254, 10, -4 } }, y { { -26577, 10, -4 }, { -4474, 10, -4 }, { 10492, 10, -4 }, { -20984, 10, -4 }, { -74, 10, -3 }, { 492, 10, -4 }, { 23932, 10, -4 }, { 14182, 10, -4 }, { 30734, 10, -4 }, { 11235, 10, -4 }, { 27786, 10, -4 }, { 18037, 10, -4 }, { 1486, 10, -4 }, { -4749, 10, -4 }, { -14749, 10, -4 }, { 597, 10, -4 }, { -9749, 10, -4 }, { -18759, 10, -4 }, { -20096, 10, -4 }, { -4541, 10, -4 }, { -14957, 10, -4 }, { -30734, 10, -4 }, { 8031, 10, -4 }, { 13873, 10, -4 }, { 21523, 10, -4 }, { 2914, 10, -3 }, { 34477, 10, -4 }, { 36251, 10, -4 }, { 33938, 10, -4 }, { 28095, 10, -4 }, { 16209, 10, -4 }, { 6797, 10, -4 }, { -5884, 10, -4 }, { -13615, 10, -4 }, { -26296, 10, -4 }, { -18078, 10, -4 }, { -32113, 10, -4 }, { -36778, 10, -4 }, { -29354, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 19, 20 }, aid2 { 15, 16, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 535, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003040 00000400000000010000001E00040000000C08C1980432C083104000A903257257008200002102 00288800A8649A0860A2C09191942008608600C8C8071080C00E00008040000200000001008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclohexen-1-yl)-1-methyl-7-nitro-3H-1,4-benzodiazepin- 2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(1-cyclohexenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2 -one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclohexen-1-yl)-1-methyl-7-nitro-3H-1,4-benzodi azepin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclohexen-1-yl)-1-methyl-7-nitro-3H-1,4-benzodiazepin- 2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclohexen-1-yl)-1-methyl-7-nitro-3H-1,4-benzodiazepin- 2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclohexen-1-yl)-1-methyl-7-nitro-3H-1,4-benzodiazepin- 2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H17N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17 -10-15(18)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CMFUDRPCXZQTOM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "299.12699141" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H17N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "299.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 785, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "299.12699141" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }